Thermal Conductivity of Carbon Nanotubes With Defects

Author(s):  
Haibin Chen ◽  
Alan J. H. McGaughey

The high thermal conductivities of carbon nanotubes (CNTs) measured experimentally and predicted from theory suggest that they are good candidates for next-generation thermal management materials. The quantities of CNTs needed in applications preclude the use of pristine products. Limited work, however, has been done to study thermal transport in CNTs with defects. In this paper, the thermal conductivities of pristine CNTs and CNTs with various defect types (adatoms, single vacancies, double vacancies, and Stone-Wales) are systematically predicted using molecular dynamics simulation and a direct application of the Fourier law. We investigate the correlation between the thermal conductivity and defect energy.

2015 ◽  
Vol 1727 ◽  
Author(s):  
M. Rifu ◽  
K. Shintani

ABSTRACTThe thermal conductivities of pillared-graphene nanostructures (PGNSs) are obtained using nonequilibrium molecular-dynamics simulation. It is revealed their thermal conductivities are much smaller than the thermal conductivities of carbon nanotubes (CNTs). This fact is explained by examining the density of states (DOS) of the local phonons of PGNSs. It is also found the thermal conductivity of a PGNS linearly decreases with the increase of the inter-pillar distance.


2006 ◽  
Vol 129 (6) ◽  
pp. 705-716 ◽  
Author(s):  
Jennifer R. Lukes ◽  
Hongliang Zhong

Despite the significant amount of research on carbon nanotubes, the thermal conductivity of individual single-wall carbon nanotubes has not been well established. To date only a few groups have reported experimental data for these molecules. Existing molecular dynamics simulation results range from several hundred to 6600 W∕m K and existing theoretical predictions range from several dozens to 9500 W∕m K. To clarify the several-order-of-magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several individual (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. Nanotube lengths ranging from 5 nm to 40 nm are investigated. The results indicate that thermal conductivity increases with nanotube length, varying from about 10 W∕m to 375 W∕m K depending on the various simulation conditions. Phonon decay times on the order of hundreds of fs are computed. These times increase linearly with length, indicating ballistic transport in the nanotubes. A simple estimate of speed of sound, which does not require involved calculation of dispersion relations, is presented based on the heat current autocorrelation decay. Agreement with the majority of theoretical/computational literature thermal conductivity data is achieved for the nanotube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.


Author(s):  
Hongliang Zhong ◽  
Jennifer R. Lukes

Despite the significant amount of research on single-wall carbon nanotubes, their thermal conductivity has not been well established. To date only one experimental thermal conductivity measurement has been reported for these molecules around room temperature, with large uncertainty in the thermal conductivity values. Existing theoretical predictions based on molecular dynamics simulation range from several hundred to 6600 W/m-K. In an attempt to clarify the order-of magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. The present results indicate that thermal conductivity ranges from about 30–300 W/m-K depending on the various simulation conditions. The results are unconverged and keep increasing at the longest tube length, 40 nm. Agreement with the majority of literature data is achieved for the tube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.


Author(s):  
R. Panneer Selvam ◽  
Suranjan Sarkar

Nanofluids have been proposed as a route for surpassing the performance of currently available heat transfer liquids for better thermal management needed in many diverse industries and research laboratories. Recent experiments on nanofluids have indicated a significant increase in thermal conductivity with 0.5 to 2% of nanoparticle loading in comparison to that of the base fluid. But the extent of thermal conductivity enhancement sometimes greatly exceeds the predictions of well established classical theories like Maxwell and Hamilton Crosser theory. In addition to that, these classical theories can not explain the temperature and nanoparticle size dependency of nanofluid thermal conductivity. Atomistic simulation like molecular dynamics simulation can be a very helpful tool to model the enhanced nanoscale thermal conduction and predict thermal conductivities in different situations. In this study a model nanofluid system of copper nanoparticles in argon base fluid is successfully modeled by equilibrium molecular dynamics simulation in NVT ensemble and thermal conductivities of base fluid and nanofluids are computed using Green Kubo method. The interatomic interactions between solid copper nanoparticles, base liquid argon atoms and between solid copper and liquid argon are modeled by Lennard Jones potential with appropriate parameters. For different volume fractions of nanoparticle loading, the thermal conductivities are calculated. The nanoparticle size effects on thermal conductivities of nanofluids are also systematically studied. This study indicates the usefulness of MD simulation to calculate thermal conductivity of nanofluid and explore the higher thermal conduction in molecular level.


Author(s):  
Z. Wei ◽  
Z. Ni ◽  
K. Bi ◽  
J. Wang ◽  
Y. Chen

The thermal conductivity of graphene nanoribbons was investigated with nonequilibrium molecular dynamics simulation methods. The results show that the thermal conductivity of nanoribbons lined with zig-zag edges is higher than that with arm-chair edges for the samples with the same width. The phonon density of states is extracted from the molecular dynamics simulation to quantitatively explain the difference between the thermal conductivities of the two kind nanoribbons. The effects of vacancy on the thermal conductivity of nanoribbons are also investigated and it is found the defects on the edge zone play little role than that located in the interior zone of nanoribbons in reducing thermal conductivities.


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